Drug Information

Drug ID:  NPD480
Drug Name:  Ethotoin
Molecular Formula:  C11H12N2O2
Canonical SMILES:  CCN1C(=O)C(N=C1O)c1ccccc1
Standard InCHI:  InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)
Standard InCHIKey:  SZQIFWWUIBRPBZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD480

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7788 NPC473418
Intermediate Similarity 0.7667 NPC285926
Intermediate Similarity 0.7667 NPC14672
Intermediate Similarity 0.7667 NPC315276
Intermediate Similarity 0.7561 NPC27833
Intermediate Similarity 0.7561 NPC200964
Intermediate Similarity 0.7541 NPC220698
Intermediate Similarity 0.7522 NPC329375
Intermediate Similarity 0.7417 NPC35850
Intermediate Similarity 0.7417 NPC276949
Intermediate Similarity 0.7414 NPC45033
Intermediate Similarity 0.7364 NPC71140
Intermediate Similarity 0.7355 NPC33742
Intermediate Similarity 0.7317 NPC470545
Intermediate Similarity 0.7297 NPC256452
Intermediate Similarity 0.7258 NPC470546
Intermediate Similarity 0.7244 NPC474082
Intermediate Similarity 0.7244 NPC175726
Intermediate Similarity 0.7241 NPC469974
Intermediate Similarity 0.7236 NPC470544
Intermediate Similarity 0.7236 NPC239357
Intermediate Similarity 0.7203 NPC55529
Intermediate Similarity 0.7197 NPC194857
Intermediate Similarity 0.7197 NPC32858
Intermediate Similarity 0.7185 NPC132636
Intermediate Similarity 0.7179 NPC476198
Intermediate Similarity 0.7132 NPC101719
Intermediate Similarity 0.7119 NPC471447
Intermediate Similarity 0.7109 NPC6975
Intermediate Similarity 0.7099 NPC473322
Intermediate Similarity 0.7087 NPC71684
Intermediate Similarity 0.708 NPC471319
Intermediate Similarity 0.708 NPC471320
Intermediate Similarity 0.7054 NPC222466
Intermediate Similarity 0.7045 NPC200589
Intermediate Similarity 0.7043 NPC12730
Remote Similarity 0.6992 NPC255447
Remote Similarity 0.697 NPC111428
Remote Similarity 0.6957 NPC322598
Remote Similarity 0.6953 NPC202521
Remote Similarity 0.694 NPC207428
Remote Similarity 0.694 NPC325479
Remote Similarity 0.6903 NPC7067
Remote Similarity 0.6891 NPC143516
Remote Similarity 0.6875 NPC302169
Remote Similarity 0.6875 NPC476990
Remote Similarity 0.687 NPC472258
Remote Similarity 0.6864 NPC471317
Remote Similarity 0.6864 NPC164859
Remote Similarity 0.6842 NPC108339
Remote Similarity 0.6838 NPC248283
Remote Similarity 0.6833 NPC474804
Remote Similarity 0.6833 NPC474973
Remote Similarity 0.6833 NPC130898
Remote Similarity 0.6814 NPC473661
Remote Similarity 0.6794 NPC22746
Remote Similarity 0.6769 NPC252878
Remote Similarity 0.675 NPC67043
Remote Similarity 0.6742 NPC79698
Remote Similarity 0.6741 NPC130309
Remote Similarity 0.6721 NPC473676
Remote Similarity 0.6718 NPC46427
Remote Similarity 0.6716 NPC469666
Remote Similarity 0.6692 NPC477937
Remote Similarity 0.6691 NPC476133
Remote Similarity 0.6691 NPC92784
Remote Similarity 0.6691 NPC89489
Remote Similarity 0.6691 NPC178662
Remote Similarity 0.6691 NPC470884
Remote Similarity 0.6691 NPC98424
Remote Similarity 0.6667 NPC305602
Remote Similarity 0.6667 NPC17497
Remote Similarity 0.6667 NPC300315
Remote Similarity 0.6667 NPC324445
Remote Similarity 0.6644 NPC84317
Remote Similarity 0.6642 NPC319766
Remote Similarity 0.6614 NPC473573
Remote Similarity 0.6612 NPC167336
Remote Similarity 0.6609 NPC474974
Remote Similarity 0.6609 NPC291070
Remote Similarity 0.6609 NPC246757
Remote Similarity 0.6606 NPC474088
Remote Similarity 0.6597 NPC311658
Remote Similarity 0.6596 NPC269398
Remote Similarity 0.6596 NPC263493
Remote Similarity 0.6583 NPC202613
Remote Similarity 0.6581 NPC122493
Remote Similarity 0.6581 NPC10781
Remote Similarity 0.6581 NPC293628
Remote Similarity 0.6573 NPC471680
Remote Similarity 0.6571 NPC122553
Remote Similarity 0.6571 NPC242159
Remote Similarity 0.6571 NPC313694
Remote Similarity 0.6569 NPC257390
Remote Similarity 0.6567 NPC322433
Remote Similarity 0.656 NPC475013
Remote Similarity 0.6557 NPC327481
Remote Similarity 0.6557 NPC473498
Remote Similarity 0.6556 NPC154478
Remote Similarity 0.6549 NPC161069
Remote Similarity 0.6549 NPC471164
Remote Similarity 0.6549 NPC468984
Remote Similarity 0.6547 NPC300299
Remote Similarity 0.6529 NPC275467
Remote Similarity 0.6525 NPC307357
Remote Similarity 0.6525 NPC268841
Remote Similarity 0.6525 NPC46098
Remote Similarity 0.6522 NPC287401
Remote Similarity 0.6518 NPC473031
Remote Similarity 0.6508 NPC474584
Remote Similarity 0.6507 NPC283783
Remote Similarity 0.6503 NPC52748
Remote Similarity 0.6503 NPC476978
Remote Similarity 0.65 NPC471265
Remote Similarity 0.65 NPC471264
Remote Similarity 0.6496 NPC126458
Remote Similarity 0.6491 NPC316108
Remote Similarity 0.6484 NPC188010
Remote Similarity 0.648 NPC319579
Remote Similarity 0.6479 NPC207554
Remote Similarity 0.6476 NPC98976
Remote Similarity 0.6475 NPC162417
Remote Similarity 0.6475 NPC316104
Remote Similarity 0.6471 NPC213969
Remote Similarity 0.6471 NPC165726
Remote Similarity 0.6466 NPC322040
Remote Similarity 0.6458 NPC209509
Remote Similarity 0.6458 NPC5620
Remote Similarity 0.6457 NPC476048
Remote Similarity 0.6449 NPC40364
Remote Similarity 0.6449 NPC473962
Remote Similarity 0.6441 NPC324569
Remote Similarity 0.6434 NPC139326
Remote Similarity 0.6434 NPC470301
Remote Similarity 0.6429 NPC329011
Remote Similarity 0.6429 NPC181390
Remote Similarity 0.6423 NPC187231
Remote Similarity 0.6415 NPC271642
Remote Similarity 0.6414 NPC262077
Remote Similarity 0.6408 NPC469560
Remote Similarity 0.6404 NPC470877
Remote Similarity 0.64 NPC473580
Remote Similarity 0.6383 NPC68865
Remote Similarity 0.6377 NPC120251
Remote Similarity 0.637 NPC16188
Remote Similarity 0.637 NPC138775
Remote Similarity 0.6357 NPC141050
Remote Similarity 0.6357 NPC197470
Remote Similarity 0.635 NPC313722
Remote Similarity 0.6348 NPC121872
Remote Similarity 0.6348 NPC141139
Remote Similarity 0.6348 NPC209764
Remote Similarity 0.6348 NPC471307
Remote Similarity 0.6348 NPC159178
Remote Similarity 0.6348 NPC74936
Remote Similarity 0.6348 NPC78041
Remote Similarity 0.6345 NPC201244
Remote Similarity 0.6345 NPC477217
Remote Similarity 0.634 NPC469243
Remote Similarity 0.6327 NPC471820
Remote Similarity 0.6327 NPC471821
Remote Similarity 0.6325 NPC469330
Remote Similarity 0.6324 NPC136453
Remote Similarity 0.6323 NPC138293
Remote Similarity 0.6323 NPC113056
Remote Similarity 0.6319 NPC197682
Remote Similarity 0.6312 NPC314835
Remote Similarity 0.6306 NPC104070
Remote Similarity 0.6294 NPC476259
Remote Similarity 0.6294 NPC239762
Remote Similarity 0.6294 NPC163392
Remote Similarity 0.6293 NPC226438
Remote Similarity 0.6284 NPC129666
Remote Similarity 0.6284 NPC254798
Remote Similarity 0.6284 NPC2501
Remote Similarity 0.6279 NPC471318
Remote Similarity 0.6277 NPC105114
Remote Similarity 0.6277 NPC152850
Remote Similarity 0.6277 NPC89923
Remote Similarity 0.6277 NPC71933
Remote Similarity 0.6277 NPC239990
Remote Similarity 0.6276 NPC315283
Remote Similarity 0.6276 NPC314388
Remote Similarity 0.6275 NPC104345
Remote Similarity 0.6273 NPC231986
Remote Similarity 0.6271 NPC161972
Remote Similarity 0.6271 NPC303045
Remote Similarity 0.6269 NPC268348
Remote Similarity 0.6268 NPC127741
Remote Similarity 0.626 NPC169328
Remote Similarity 0.6259 NPC135121
Remote Similarity 0.6259 NPC329761
Remote Similarity 0.6259 NPC225648
Remote Similarity 0.6259 NPC145113
Remote Similarity 0.625 NPC168113
Remote Similarity 0.6241 NPC474473
Remote Similarity 0.6234 NPC475544
Remote Similarity 0.6233 NPC316008
Remote Similarity 0.6233 NPC315266
Remote Similarity 0.6233 NPC313867

Drug Structure

External Identifiers

TTD   DAP000512
DrugBank   DB00754
ChEMBL   CHEMBL1095
IUPHAR/BPS   7183
PharmaGKB   PA164768735
KEGG Drug   D00708
PubChem CID   3292
ChEBI   4888
CAS Number  86-35-1

Drug Properties

Molecular Weight  204.09
ALogP  -0.0024
MLogP  2.23
XLogP  2.438
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  52.9
RO5 Violation  0